CID 15958682

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[5-methyl-2-(1h-pyrrol-1-yl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C37H50N6O9S
SMILES
CC1=CC(=C(C=C1)N2C=CC=C2)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C37H50N6O9S/c1-9-23-20-37(23,32(46)41-53(49,50)25-13-14-25)40-30(44)28-19-24(21-43(28)31(45)29(35(3,4)5)39-34(48)52-36(6,7)8)51-33(47)38-26-18-22(2)12-15-27(26)42-16-10-11-17-42/h9-12,15-18,23-25,28-29H,1,13-14,19-21H2,2-8H3,(H,38,47)(H,39,48)(H,40,44)(H,41,46)/t23?,24-,28+,29-,37?/m1/s1
InChIKey
SLDNAHWWVGAOOE-BYEUBERJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(5-methyl-2-pyrrol-1-ylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.336 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.34328 226.8
[M+Na]+ 777.32522 237.8
[M-H]- 753.32872 230.4
[M+NH4]+ 772.36982 231.6
[M+K]+ 793.29916 228.1
[M+H-H2O]+ 737.33326 205.9
[M+HCOO]- 799.33420 233.3
[M+CH3COO]- 813.34985 284.2
[M+Na-2H]- 775.31067 246.7
[M]+ 754.33545 251.8
[M]- 754.33655 251.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.